2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide

C22H26ClN3O5S — CID 29265019

IUPAC2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C22H26ClN3O5S/c1-14(2)20(25-21(28)16-7-3-4-8-17(16)23)22(29)24-18-13-15(9-10-19(18)27)32(30,31)26-11-5-6-12-26/h3-4,7-10,13-14,20,27H,5-6,11-12H2,1-2H3,(H,24,29)(H,25,28)/t20-/m0/s1
InChIKeyZOEZHGFQTSEUKM-FQEVSTJZSA-N
MW479.99 g/mol
LogP3.22
Rot. Bonds7

About 2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 29265019) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID29265019
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Name2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C22H26ClN3O5S/c1-14(2)20(25-21(28)16-7-3-4-8-17(16)23)22(29)24-18-13-15(9-10-19(18)27)32(30,31)26-11-5-6-12-26/h3-4,7-10,13-14,20,27H,5-6,11-12H2,1-2H3,(H,24,29)(H,25,28)/t20-/m0/s1
InChIKeyZOEZHGFQTSEUKM-FQEVSTJZSA-N
XLogP3.22
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
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2-fluoro-N-[(2S)-3-methyl-1-(2-methyl-5-piperidin-1-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 41141769
2-fluoro-N-[1-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 42906254
2,3-dichloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 18108806
(2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51959331
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)naphthalene-1-carboxamide
CID 46652299
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide
CID 55868135
2-chloro-N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide
CID 9068604
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-2-oxoquinoline-4-carboxamide
CID 55791911
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
3-amino-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 120872676

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 29265019) is 2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O.
What is the InChIKey of 2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ZOEZHGFQTSEUKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-14(2)20(25-21(28)16-7-3-4-8-17(16)23)22(29)24-18-13-15(9-10-19(18)27)32(30,31)26-11-5-6-12-26/h3-4,7-10,13-14,20,27H,5-6,11-12H2,1-2H3,(H,24,29)(H,25,28)/t20-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 479.99 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 29265019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).